1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one

C12H20O2 — CID 101267963

IUPAC1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC1=C(C)C[C@@H](C(=O)C(C)(C)O)CC1
InChIInChI=1S/C12H20O2/c1-8-5-6-10(7-9(8)2)11(13)12(3,4)14/h10,14H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyFKNYCFBSUAMKQU-JTQLQIEISA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds2

About 1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 101267963) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID101267963
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC1=C(C)C[C@@H](C(=O)C(C)(C)O)CC1
InChIInChI=1S/C12H20O2/c1-8-5-6-10(7-9(8)2)11(13)12(3,4)14/h10,14H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyFKNYCFBSUAMKQU-JTQLQIEISA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Related Compounds

2-Hydroxypiperitone
CID 79023
2-Hydroxy-3-isopropyl-6-methylcyclohex-2-enone
CID 108261
(6R)-2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
CID 12095090
2,5-Dihydroxy-3-methyl-6-nonadecan-6-ylcyclohexa-2,5-diene-1,4-dione
CID 76308301
(6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
CID 12095091
(1s)-2-Oxo-3-p-menthenol
CID 12095093
(6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one
CID 163071598
2-(3'-Hydroxy-3'-methylbutyl)-3,5,6-trimethyl-1,4-benzoquinone
CID 13831406
2-Cyclohexen-1-one, 2,6-dihydroxy-3-methyl-6-(1-methylethyl)-
CID 11469476
2-Hydroxy-3-propan-2-ylcyclohex-2-en-1-one
CID 13358119
(2S)-2-hydroxy-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one
CID 10535111
(2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one
CID 10560405

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 101267963) is 1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one is CC1=C(C)C[C@@H](C(=O)C(C)(C)O)CC1.
What is the InChIKey of 1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is FKNYCFBSUAMKQU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20O2/c1-8-5-6-10(7-9(8)2)11(13)12(3,4)14/h10,14H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of 1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 101267963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).